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Benzylamine
CAS: 100-46-9 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-46-9
Molecular Formula:
C7H9N
Molecular Mass:
107.16 g/mol
Names and Synonyms:
Benzylamine
Benzenemethanamine
Benzylamine
α-Aminotoluene
ω-Aminotoluene
Monobenzylamine
(Phenylmethyl)amine
(Aminomethyl)benzene
N-Benzylamine
NSC 8046
1-Phenylmethanamine
Phenylmethanamine
Identifiers:
SMILES:
NCc1ccccc1
InChI:
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
Key Properties
Boiling Point
185 °C
CAS Common Chemistry
Melting Point
10 °C
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999996 g/mol | RDKit | |
| 107.073499288 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.983 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzylamine | CAS Common Chemistry |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | Benzylamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.1453 | RDKit |
| Molar Refractivity | 34.333400000000005 | RDKit |
